ChemSpider 2D Image | 2-{[5-(2-Furyl)-4-isobutyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-phenyl-1-piperazinyl)ethanone | C22H27N5O2S

2-{[5-(2-Furyl)-4-isobutyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-phenyl-1-piperazinyl)ethanone

  • Molecular FormulaC22H27N5O2S
  • Average mass425.547 Da
  • Monoisotopic mass425.188538 Da
  • ChemSpider ID6854366

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-{[5-(2-Furyl)-4-isobutyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-phenyl-1-piperazinyl)ethanon [German] [ACD/IUPAC Name]
2-{[5-(2-Furyl)-4-isobutyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-phenyl-1-piperazinyl)ethanone [ACD/IUPAC Name]
2-{[5-(2-Furyl)-4-isobutyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-phényl-1-pipérazinyl)éthanone [French] [ACD/IUPAC Name]
2-{[5-(2-Furyl)-4-isobutyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-phenylpiperazin-1-yl)ethanone
Ethanone, 2-[[5-(2-furanyl)-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]thio]-1-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
1-({[5-(2-furyl)-4-isobutyl-4H-1,2,4-triazol-3-yl]thio}acetyl)-4-phenylpiperazine
2-(5-Furan-2-yl-4-isobutyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-phenyl-piperazin-1-yl)-ethanone
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
2-{[5-(furan-2-yl)-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-phenylpiperazin-1-yl)ethanone
905790-93-4 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC07459632 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 643.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 342.9±34.3 °C
    Index of Refraction: 1.655
    Molar Refractivity: 121.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 127.97
    ACD/KOC (pH 5.5): 1120.75
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 128.34
    ACD/KOC (pH 7.4): 1123.98
    Polar Surface Area: 93 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 51.4±7.0 dyne/cm
    Molar Volume: 330.8±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-012  (Modified Grain method)
    Subcooled liquid VP: 4.61E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.071
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95.923 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.933E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -14.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6779
   Biowin2 (Non-Linear Model)     :   0.3172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9718  (months      )
   Biowin4 (Primary Survey Model) :   3.1561  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3184
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1050
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.15E-008 Pa (4.61E-010 mm Hg)
  Log Koa (Koawin est  ): 18.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.8 
       Octanol/air (Koa) model:  5.13E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.1219 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.037E+006
      Log Koc:  6.309 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.273 (BCF = 187.4)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.423E+013  hours   (5.927E+011 days)
    Half-Life from Model Lake : 1.552E+014  hours   (6.466E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.26e-006       1.01         1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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